1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid

C20H26O2 — CID 143857654

IUPAC1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H12O2.C10H14/c1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)10-6-4-9(3)5-7-10/h3-7H,1-2H3,(H,11,12);4-8H,1-3H3
InChIKeyXQICOEQNOBJGEM-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.63
Rot. Bonds3

About 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid

1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid (PubChem CID 143857654) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
PubChem CID143857654
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H12O2.C10H14/c1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)10-6-4-9(3)5-7-10/h3-7H,1-2H3,(H,11,12);4-8H,1-3H3
InChIKeyXQICOEQNOBJGEM-UHFFFAOYSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)benzoic acid
CID 139957756
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid?
The IUPAC name of 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid (CID 143857654) is 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid.
What is the SMILES notation for 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid?
The canonical SMILES for 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid?
The InChIKey is XQICOEQNOBJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C10H14/c1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)10-6-4-9(3)5-7-10/h3-7H,1-2H3,(H,11,12);4-8H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid?
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid has a molecular weight of 298.43 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid is sourced from PubChem (CID 143857654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).